tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate

C30H33F3N6O6 — CID 118393080

IUPACtert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C30H33F3N6O6/c1-18(39-11-13-43-14-12-39)26(40)37-23-15-19(5-9-24(23)44-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)38-28(42)45-29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,35,38,42)
InChIKeyYKAHIXORUSPQCG-UHFFFAOYSA-N
MW630.62 g/mol
LogP5.30
Rot. Bonds8

About tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate (PubChem CID 118393080) has the molecular formula C30H33F3N6O6 and a molecular weight of 630.62 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate
PubChem CID118393080
Molecular FormulaC30H33F3N6O6
Molecular Weight630.62 g/mol
Exact Mass630.24
IUPAC Nametert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate
SMILESCC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1
InChIInChI=1S/C30H33F3N6O6/c1-18(39-11-13-43-14-12-39)26(40)37-23-15-19(5-9-24(23)44-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)38-28(42)45-29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,35,38,42)
InChIKeyYKAHIXORUSPQCG-UHFFFAOYSA-N
XLogP5.30
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 118385748
tert-butyl-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 129021633
N-[3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]-4-(trifluoromethoxy)phenyl]-4-phenylbenzamide
CID 86299604
N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 158279988
N-[6-(3-fluorophenyl)-3-pyridinyl]-2-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzamide
CID 90463129
N-[4-(2-aminopyrimidin-5-yl)phenyl]-3-[(1-morpholin-4-ylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)benzamide
CID 122499939
N-[6-(2-aminopyrimidin-5-yl)pyridazin-3-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385317
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
N-[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethyl)phenyl]-4-phenylbenzamide
CID 90459105
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484
N-[5-(4-methyl-3-pyridinyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385278
N-[4-methoxy-3-[[(2R)-2-morpholin-4-ylpropanoyl]amino]phenyl]-4-phenylbenzamide;N-[4-methoxy-3-[[(2S)-2-piperidin-1-ylpropanoyl]amino]phenyl]-4-phenylbenzamide
CID 162238892

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate (CID 118393080) is tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate is CC(C(=O)Nc1cc(C(=O)Nc2ccc(-c3ccc(NC(=O)OC(C)(C)C)nc3)nc2)ccc1OC(F)(F)F)N1CCOCC1.
What is the InChIKey of tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate?
The InChIKey is YKAHIXORUSPQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O6/c1-18(39-11-13-43-14-12-39)26(40)37-23-15-19(5-9-24(23)44-30(31,32)33)27(41)36-21-7-8-22(34-17-21)20-6-10-25(35-16-20)38-28(42)45-29(2,3)4/h5-10,15-18H,11-14H2,1-4H3,(H,36,41)(H,37,40)(H,35,38,42).
What are the key properties of tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate has a molecular weight of 630.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[[3-(2-morpholin-4-ylpropanoylamino)-4-(trifluoromethoxy)benzoyl]amino]-2-pyridinyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118393080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).